N-[2-[(3S)-3-[(4-hydroxy-4-pyridin-3-ylcyclohexyl)amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C25H29F3N4O3 — CID 11329328

IUPACN-[2-[(3S)-3-[(4-hydroxy-4-pyridin-3-ylcyclohexyl)amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESO=C(NCC(=O)N1CC[C@H](NC2CCC(O)(c3cccnc3)CC2)C1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H29F3N4O3/c26-25(27,28)18-4-1-3-17(13-18)23(34)30-15-22(33)32-12-8-21(16-32)31-20-6-9-24(35,10-7-20)19-5-2-11-29-14-19/h1-5,11,13-14,20-21,31,35H,6-10,12,15-16H2,(H,30,34)/t20?,21-,24?/m0/s1
InChIKeyYWLVUIVTERCAAP-DQBMGFJSSA-N
MW490.53 g/mol
LogP2.85
Rot. Bonds6

About N-[2-[(3S)-3-[(4-hydroxy-4-pyridin-3-ylcyclohexyl)amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[(3S)-3-[(4-hydroxy-4-pyridin-3-ylcyclohexyl)amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 11329328) has the molecular formula C25H29F3N4O3 and a molecular weight of 490.53 g/mol. Its IUPAC name is N-[2-[(3S)-3-[(4-hydroxy-4-pyridin-3-ylcyclohexyl)amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[(3S)-3-[(4-hydroxy-4-pyridin-3-ylcyclohexyl)amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID11329328
Molecular FormulaC25H29F3N4O3
Molecular Weight490.53 g/mol
Exact Mass490.22
IUPAC NameN-[2-[(3S)-3-[(4-hydroxy-4-pyridin-3-ylcyclohexyl)amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESO=C(NCC(=O)N1CC[C@H](NC2CCC(O)(c3cccnc3)CC2)C1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H29F3N4O3/c26-25(27,28)18-4-1-3-17(13-18)23(34)30-15-22(33)32-12-8-21(16-32)31-20-6-9-24(35,10-7-20)19-5-2-11-29-14-19/h1-5,11,13-14,20-21,31,35H,6-10,12,15-16H2,(H,30,34)/t20?,21-,24?/m0/s1
InChIKeyYWLVUIVTERCAAP-DQBMGFJSSA-N
XLogP2.85
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.53
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-3-[(4-hydroxy-4-pyridin-3-ylcyclohexyl)amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[(3S)-3-[(4-hydroxy-4-pyridin-3-ylcyclohexyl)amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 11329328) is N-[2-[(3S)-3-[(4-hydroxy-4-pyridin-3-ylcyclohexyl)amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[(3S)-3-[(4-hydroxy-4-pyridin-3-ylcyclohexyl)amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[(3S)-3-[(4-hydroxy-4-pyridin-3-ylcyclohexyl)amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide is O=C(NCC(=O)N1CC[C@H](NC2CCC(O)(c3cccnc3)CC2)C1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[2-[(3S)-3-[(4-hydroxy-4-pyridin-3-ylcyclohexyl)amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is YWLVUIVTERCAAP-DQBMGFJSSA-N. The full InChI is InChI=1S/C25H29F3N4O3/c26-25(27,28)18-4-1-3-17(13-18)23(34)30-15-22(33)32-12-8-21(16-32)31-20-6-9-24(35,10-7-20)19-5-2-11-29-14-19/h1-5,11,13-14,20-21,31,35H,6-10,12,15-16H2,(H,30,34)/t20?,21-,24?/m0/s1.
What are the key properties of N-[2-[(3S)-3-[(4-hydroxy-4-pyridin-3-ylcyclohexyl)amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-[(3S)-3-[(4-hydroxy-4-pyridin-3-ylcyclohexyl)amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 490.53 g/mol, XLogP of 2.85, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S)-3-[(4-hydroxy-4-pyridin-3-ylcyclohexyl)amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 11329328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).